3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-iodo-N-[3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)phenyl]benzamide

C25H14F3IN6O — CID 170975258

IUPAC3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-iodo-N-[3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cc(-c2cn[nH]c2)cc(C(F)(F)F)c1)c1ccc(I)c(C#Cc2cnc3cccnn23)c1
InChIInChI=1S/C25H14F3IN6O/c26-25(27,28)19-9-17(18-12-31-32-13-18)10-20(11-19)34-24(36)16-4-6-22(29)15(8-16)3-5-21-14-30-23-2-1-7-33-35(21)23/h1-2,4,6-14H,(H,31,32)(H,34,36)
InChIKeyPJIMRKPLSKYTAL-UHFFFAOYSA-N
MW598.33 g/mol
LogP5.39
Rot. Bonds3

About 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-iodo-N-[3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)phenyl]benzamide

3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-iodo-N-[3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 170975258) has the molecular formula C25H14F3IN6O and a molecular weight of 598.33 g/mol. Its IUPAC name is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-iodo-N-[3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-iodo-N-[3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID170975258
Molecular FormulaC25H14F3IN6O
Molecular Weight598.33 g/mol
Exact Mass598.02
IUPAC Name3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-iodo-N-[3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cc(-c2cn[nH]c2)cc(C(F)(F)F)c1)c1ccc(I)c(C#Cc2cnc3cccnn23)c1
InChIInChI=1S/C25H14F3IN6O/c26-25(27,28)19-9-17(18-12-31-32-13-18)10-20(11-19)34-24(36)16-4-6-22(29)15(8-16)3-5-21-14-30-23-2-1-7-33-35(21)23/h1-2,4,6-14H,(H,31,32)(H,34,36)
InChIKeyPJIMRKPLSKYTAL-UHFFFAOYSA-N
XLogP5.39
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.33
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-bromo-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methoxybenzamide
CID 172711736
N-[3-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
CID 118013022
5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 146476014
4-[3-[[4-iodo-3-[2-[3-methyl-2-(1H-1,2,4-triazol-5-yl)imidazol-4-yl]ethynyl]benzoyl]amino]-5-(trifluoromethyl)phenoxy]-N-methylpyridine-2-carboxamide
CID 163893885
N-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide
CID 146476133
N-[4-[(dipropylamino)methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide;ethane
CID 144647366
N-[4-(2-amino-2-iminoethyl)-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
CID 24826821
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 76974343
methyl 5-[2-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methylamino]ethyl]pyrazine-2-carboxylate
CID 154693410
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)piperazin-1-yl]methyl]phenyl]benzamide
CID 118494438
N-[4-[8-(hydroxyamino)-8-oxooctyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
CID 168952967
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[4-(3-oxobutyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 126550921

Frequently Asked Questions

What is the IUPAC name of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-iodo-N-[3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-iodo-N-[3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 170975258) is 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-iodo-N-[3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-iodo-N-[3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-iodo-N-[3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)phenyl]benzamide is O=C(Nc1cc(-c2cn[nH]c2)cc(C(F)(F)F)c1)c1ccc(I)c(C#Cc2cnc3cccnn23)c1.
What is the InChIKey of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-iodo-N-[3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is PJIMRKPLSKYTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14F3IN6O/c26-25(27,28)19-9-17(18-12-31-32-13-18)10-20(11-19)34-24(36)16-4-6-22(29)15(8-16)3-5-21-14-30-23-2-1-7-33-35(21)23/h1-2,4,6-14H,(H,31,32)(H,34,36).
What are the key properties of 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-iodo-N-[3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)phenyl]benzamide?
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-iodo-N-[3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 598.33 g/mol, XLogP of 5.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-iodo-N-[3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 170975258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).